methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 751257
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: n1(c(ncc1)CCCN(Cc1cnc(nc1)SC)C)C
• Canonical SMILES: CSc1ncc(cn1)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C14H21N5S/c1-18(7-4-5-13-15-6-8-19(13)2)11-12-9-16-14(20-3)17-10-12/h6,8-10H,4-5,7,11H2,1-3H3
• InChIKey: QYYDICONCZJZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[2-(methylthio)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8063613
• LogD (pH = 7.4): 0.5825612
• Log P: 1.7266549
• 摩尔折射率: 85.2154 cm^3
• 极化性: 32.27763 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7